(7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C34H39FN4O5 — CID 169422161

IUPAC(7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCc1ccc(-c2ccc(C(=O)N3CC(=O)NCCCc4ccc(F)c(c4)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(C)C)C3)o2)cc1
InChIInChI=1S/C34H39FN4O5/c1-21(2)27-19-38(34(43)30-15-14-29(44-30)24-11-8-22(3)9-12-24)20-31(40)36-16-4-6-23-10-13-26(35)25(18-23)33(42)39-17-5-7-28(39)32(41)37-27/h8-15,18,21,27-28H,4-7,16-17,19-20H2,1-3H3,(H,36,40)(H,37,41)/t27-,28-/m0/s1
InChIKeyYULZEDCNHVYBFH-NSOVKSMOSA-N
MW602.71 g/mol
LogP4.34
Rot. Bonds3

About (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169422161) has the molecular formula C34H39FN4O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

Compound Name(7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
PubChem CID169422161
Molecular FormulaC34H39FN4O5
Molecular Weight602.71 g/mol
Exact Mass602.29
IUPAC Name(7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCc1ccc(-c2ccc(C(=O)N3CC(=O)NCCCc4ccc(F)c(c4)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(C)C)C3)o2)cc1
InChIInChI=1S/C34H39FN4O5/c1-21(2)27-19-38(34(43)30-15-14-29(44-30)24-11-8-22(3)9-12-24)20-31(40)36-16-4-6-23-10-13-26(35)25(18-23)33(42)39-17-5-7-28(39)32(41)37-27/h8-15,18,21,27-28H,4-7,16-17,19-20H2,1-3H3,(H,36,40)(H,37,41)/t27-,28-/m0/s1
InChIKeyYULZEDCNHVYBFH-NSOVKSMOSA-N
XLogP4.34
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The IUPAC name of (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169422161) is (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.
What is the SMILES notation for (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The canonical SMILES for (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is Cc1ccc(-c2ccc(C(=O)N3CC(=O)NCCCc4ccc(F)c(c4)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(C)C)C3)o2)cc1.
What is the InChIKey of (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The InChIKey is YULZEDCNHVYBFH-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H39FN4O5/c1-21(2)27-19-38(34(43)30-15-14-29(44-30)24-11-8-22(3)9-12-24)20-31(40)36-16-4-6-23-10-13-26(35)25(18-23)33(42)39-17-5-7-28(39)32(41)37-27/h8-15,18,21,27-28H,4-7,16-17,19-20H2,1-3H3,(H,36,40)(H,37,41)/t27-,28-/m0/s1.
What are the key properties of (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
(7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 602.71 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-22-fluoro-12-[5-(4-methylphenyl)furan-2-carbonyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169422161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).